#------------------------------------------------------------------------------
#$Date: 2018-09-10 17:24:25 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/31/7113178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7113178
loop_
_publ_author_name
'Lan, Ya-Qian'
'Wang, Xin-Long'
'Li, Shun-Li'
'Su, Zhong-Min'
'Shao, Kui-Zhan'
'Wang, En-Bo'
_publ_section_title
;
 An unprecedented (6,8)-connected self-penetrating network based on two
 distinct zinc clusters
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   46
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4863
_journal_page_last               4865
_journal_paper_doi               10.1039/b709835a
_journal_year                    2007
_chemical_formula_sum            'C44 H32 N2 O13 Zn2.5'
_chemical_formula_weight         960.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.230(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9840(18)
_cell_length_b                   16.3420(19)
_cell_length_c                   15.648(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.75
_cell_volume                     4227.9(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25411
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                5931
_reflns_number_total             10115
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102302
_cod_data_source_file            b709835a.txt
_cod_data_source_block           nn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H32 N2 O13 Zn2.50'
_cod_database_code               7113178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.44123(4) -0.04109(4) 0.36577(5) 0.0732(2) Uani 1 1 d .
Zn2 Zn -0.17468(2) 0.00780(2) 1.05341(3) 0.02973(14) Uani 1 1 d .
Zn3 Zn 0.0000 0.0000 1.0000 0.02583(16) Uani 1 2 d S
C1 C 0.3454(4) 0.0764(5) 0.2437(5) 0.093(2) Uani 1 1 d .
H1 H 0.3469 0.0367 0.2015 0.112 Uiso 1 1 calc R
C2 C 0.3122(5) 0.1505(5) 0.2152(6) 0.100(2) Uani 1 1 d .
H2 H 0.2908 0.1581 0.1555 0.120 Uiso 1 1 calc R
C3 C 0.3093(4) 0.2131(6) 0.2708(5) 0.105(3) Uani 1 1 d .
H3 H 0.2908 0.2646 0.2503 0.126 Uiso 1 1 calc R
C4 C 0.3380(4) 0.1954(4) 0.3688(7) 0.102(3) Uani 1 1 d .
C5 C 0.3678(3) 0.1205(3) 0.3865(4) 0.0659(14) Uani 1 1 d .
H5 H 0.3865 0.1066 0.4453 0.079 Uiso 1 1 calc R
C6 C 0.3468(3) 0.2352(4) 0.5104(4) 0.0671(14) Uani 1 1 d .
H6A H 0.3594 0.2850 0.5445 0.080 Uiso 1 1 calc R
H6B H 0.3919 0.1977 0.5286 0.080 Uiso 1 1 calc R
C7 C 0.2704(3) 0.1966(3) 0.5289(3) 0.0590(13) Uani 1 1 d .
C8 C 0.2716(4) 0.1238(4) 0.5702(4) 0.0783(17) Uani 1 1 d .
H8 H 0.3202 0.0956 0.5877 0.094 Uiso 1 1 calc R
C9 C 0.2007(4) 0.0902(4) 0.5872(5) 0.0864(19) Uani 1 1 d .
H9 H 0.2032 0.0403 0.6163 0.104 Uiso 1 1 calc R
C10 C 0.1280(3) 0.1295(3) 0.5618(3) 0.0586(13) Uani 1 1 d .
C11 C 0.1288(4) 0.2049(4) 0.5196(4) 0.0789(18) Uani 1 1 d .
H11 H 0.0810 0.2343 0.5018 0.095 Uiso 1 1 calc R
C12 C 0.1994(4) 0.2360(4) 0.5042(4) 0.0820(18) Uani 1 1 d .
H12 H 0.1980 0.2860 0.4756 0.098 Uiso 1 1 calc R
C13 C 0.0523(3) 0.0964(3) 0.5802(3) 0.0577(13) Uani 1 1 d .
C14 C 0.0526(4) 0.0317(4) 0.6390(4) 0.0827(19) Uani 1 1 d .
H14 H 0.1014 0.0087 0.6681 0.099 Uiso 1 1 calc R
C15 C -0.0193(5) 0.0018(4) 0.6542(5) 0.086(2) Uani 1 1 d .
H15 H -0.0177 -0.0425 0.6918 0.103 Uiso 1 1 calc R
C16 C -0.0925(4) 0.0352(4) 0.6157(3) 0.0650(15) Uani 1 1 d .
C17 C -0.0934(4) 0.0991(5) 0.5606(4) 0.090(2) Uani 1 1 d .
H17 H -0.1423 0.1239 0.5349 0.109 Uiso 1 1 calc R
C18 C -0.0221(4) 0.1285(4) 0.5416(4) 0.089(2) Uani 1 1 d .
H18 H -0.0251 0.1711 0.5016 0.107 Uiso 1 1 calc R
C19 C -0.1698(4) 0.0025(4) 0.6353(4) 0.0746(18) Uani 1 1 d .
H19A H -0.1654 -0.0562 0.6439 0.089 Uiso 1 1 calc R
H19B H -0.2147 0.0131 0.5857 0.089 Uiso 1 1 calc R
C20 C -0.1515(3) 0.0101(3) 0.7965(3) 0.0429(10) Uani 1 1 d .
H20 H -0.1186 -0.0358 0.7994 0.052 Uiso 1 1 calc R
C21 C -0.1641(2) 0.0442(2) 0.8735(3) 0.0358(9) Uani 1 1 d .
C22 C -0.2135(3) 0.1135(3) 0.8654(3) 0.0519(11) Uani 1 1 d .
H22 H -0.2235 0.1387 0.9151 0.062 Uiso 1 1 calc R
C23 C -0.2474(3) 0.1443(4) 0.7827(4) 0.0718(16) Uani 1 1 d .
H23 H -0.2813 0.1896 0.7773 0.086 Uiso 1 1 calc R
C24 C -0.2323(3) 0.1098(4) 0.7094(4) 0.0701(16) Uani 1 1 d .
H24 H -0.2536 0.1326 0.6545 0.084 Uiso 1 1 calc R
C25 C 0.5454(5) 0.3444(6) 0.2317(6) 0.108(3) Uani 1 1 d .
C26 C 0.5498(4) 0.2723(4) 0.2933(4) 0.0772(17) Uani 1 1 d .
C27 C 0.5590(5) 0.2804(4) 0.3794(4) 0.095(2) Uani 1 1 d .
H27 H 0.5583 0.3321 0.4039 0.114 Uiso 1 1 calc R
C28 C 0.5696(5) 0.2119(4) 0.4328(4) 0.091(2) Uani 1 1 d .
H28 H 0.5770 0.2185 0.4932 0.109 Uiso 1 1 calc R
C29 C 0.5695(3) 0.1348(3) 0.3990(3) 0.0607(13) Uani 1 1 d .
C30 C 0.5781(3) 0.0622(4) 0.4583(4) 0.0641(14) Uani 1 1 d .
C31 C 0.5571(4) 0.1253(4) 0.3100(4) 0.0740(16) Uani 1 1 d .
H31 H 0.5558 0.0731 0.2861 0.089 Uiso 1 1 calc R
C32 C 0.5463(4) 0.1931(4) 0.2553(4) 0.0766(17) Uani 1 1 d .
H32 H 0.5370 0.1868 0.1947 0.092 Uiso 1 1 calc R
C33 C 0.0473(2) -0.3800(2) 1.3665(3) 0.0380(9) Uani 1 1 d .
C34 C -0.0615(2) -0.2838(3) 1.2926(3) 0.0421(10) Uani 1 1 d .
H34 H -0.0956 -0.3063 1.3251 0.051 Uiso 1 1 calc R
C35 C 0.0172(2) -0.3141(2) 1.3020(3) 0.0349(9) Uani 1 1 d .
C36 C 0.0659(3) -0.2820(3) 1.2498(3) 0.0494(12) Uani 1 1 d .
H36 H 0.1177 -0.3028 1.2545 0.059 Uiso 1 1 calc R
C37 C 0.0382(3) -0.2198(3) 1.1915(3) 0.0500(12) Uani 1 1 d .
H37 H 0.0708 -0.1997 1.1560 0.060 Uiso 1 1 calc R
C38 C -0.0381(2) -0.1871(2) 1.1855(3) 0.0355(9) Uani 1 1 d .
C39 C -0.0881(2) -0.2202(2) 1.2345(3) 0.0407(10) Uani 1 1 d .
H39 H -0.1401 -0.1997 1.2286 0.049 Uiso 1 1 calc R
C40 C -0.0648(2) -0.1170(2) 1.1260(3) 0.0349(9) Uani 1 1 d .
C41 C -0.3287(3) -0.0084(3) 1.0108(4) 0.0584(14) Uani 1 1 d .
C42 C -0.4183(3) -0.0042(3) 1.0052(4) 0.0511(12) Uani 1 1 d .
C43 C -0.4470(3) 0.0446(4) 1.0617(4) 0.0731(17) Uani 1 1 d .
H43 H -0.4115 0.0748 1.1043 0.088 Uiso 1 1 calc R
C44 C -0.4696(3) -0.0490(4) 0.9448(4) 0.0760(18) Uani 1 1 d .
H44 H -0.4494 -0.0831 0.9072 0.091 Uiso 1 1 calc R
N1 N 0.3737(3) 0.0582(4) 0.3216(3) 0.0865(17) Uani 1 1 d .
N2 N -0.1863(3) 0.0426(3) 0.7170(2) 0.0578(11) Uani 1 1 d .
O1 O 0.5566(5) 0.4136(4) 0.2586(5) 0.160(3) Uani 1 1 d .
O2 O 0.5394(6) 0.3345(4) 0.1551(5) 0.181(4) Uani 1 1 d .
O3 O 0.6126(3) 0.0730(3) 0.5391(3) 0.0886(13) Uani 1 1 d .
O4 O 0.5503(3) -0.0051(2) 0.4298(3) 0.0733(11) Uani 1 1 d .
O5 O -0.01631(18) -0.0895(2) 1.0848(2) 0.0581(9) Uani 1 1 d .
O6 O -0.13438(17) -0.08897(19) 1.1216(2) 0.0490(8) Uani 1 1 d .
O7 O 0.12076(17) -0.3988(2) 1.3767(2) 0.0561(9) Uani 1 1 d .
O8 O -0.00100(17) -0.4121(2) 1.4049(2) 0.0524(8) Uani 1 1 d .
O9 O -0.3005(2) -0.0593(3) 0.9664(3) 0.0836(13) Uani 1 1 d .
O10 O -0.28428(19) 0.0427(2) 1.0578(3) 0.0733(11) Uani 1 1 d .
O11 O -0.12882(15) 0.01211(17) 0.94931(18) 0.0361(6) Uani 1 1 d .
O12 O 0.3363(3) 0.2546(3) 0.4148(4) 0.1182(18) Uani 1 1 d .
O1W O 0.2853(13) -0.2095(15) 0.8734(18) 0.209(12) Uani 0.50 1 d P
O1W' O 0.2462(11) -0.2283(13) 0.9252(15) 0.171(9) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Zn1 O3 103.68(18) . 3_656
O4 Zn1 N1 109.07(18) . .
O3 Zn1 N1 98.3(2) 3_656 .
O4 Zn1 O1 111.2(3) . 2_645
O3 Zn1 O1 135.6(3) 3_656 2_645
N1 Zn1 O1 95.5(3) . 2_645
O4 Zn1 O2 101.8(3) . 2_645
O3 Zn1 O2 88.8(3) 3_656 2_645
N1 Zn1 O2 145.5(3) . 2_645
O1 Zn1 O2 58.3(3) 2_645 2_645
O4 Zn1 C25 109.3(2) . 2_645
O3 Zn1 C25 112.9(3) 3_656 2_645
N1 Zn1 C25 121.8(3) . 2_645
O1 Zn1 C25 29.4(3) 2_645 2_645
O2 Zn1 C25 28.9(3) 2_645 2_645
O6 Zn2 O11 109.16(12) . .
O6 Zn2 O10 115.80(16) . .
O11 Zn2 O10 125.37(15) . .
O6 Zn2 O7 105.33(16) . 2_557
O11 Zn2 O7 102.13(13) . 2_557
O10 Zn2 O7 94.53(14) . 2_557
O6 Zn2 C41 105.62(14) . .
O11 Zn2 C41 111.33(17) . .
O10 Zn2 C41 28.25(17) . .
O7 Zn2 C41 122.70(16) 2_557 .
O5 Zn3 O5 180.000(1) . 3_557
O5 Zn3 O8 89.43(16) . 4
O5 Zn3 O8 90.57(16) 3_557 4
O5 Zn3 O8 90.57(16) . 2_557
O5 Zn3 O8 89.43(16) 3_557 2_557
O8 Zn3 O8 180.000(1) 4 2_557
O5 Zn3 O11 88.41(11) . 3_557
O5 Zn3 O11 91.59(11) 3_557 3_557
O8 Zn3 O11 92.38(11) 4 3_557
O8 Zn3 O11 87.62(11) 2_557 3_557
O5 Zn3 O11 91.59(11) . .
O5 Zn3 O11 88.41(11) 3_557 .
O8 Zn3 O11 87.62(11) 4 .
O8 Zn3 O11 92.38(11) 2_557 .
O11 Zn3 O11 180.0 3_557 .
N1 C1 C2 124.8(8) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C3 C2 C1 122.2(8) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C4 117.0(7) . .
C2 C3 H3 121.5 . .
C4 C3 H3 121.5 . .
O12 C4 C5 132.2(9) . .
O12 C4 C3 113.6(7) . .
C5 C4 C3 113.7(8) . .
C4 C5 N1 125.5(6) . .
C4 C5 H5 117.2 . .
N1 C5 H5 117.2 . .
O12 C6 C7 111.3(4) . .
O12 C6 H6A 109.4 . .
C7 C6 H6A 109.4 . .
O12 C6 H6B 109.4 . .
C7 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C12 C7 C8 118.2(6) . .
C12 C7 C6 119.6(5) . .
C8 C7 C6 122.2(5) . .
C7 C8 C9 121.0(6) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C10 C9 C8 121.1(6) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 116.5(6) . .
C9 C10 C13 122.5(5) . .
C11 C10 C13 121.0(5) . .
C12 C11 C10 120.8(6) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C7 C12 C11 122.4(6) . .
C7 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C18 C13 C14 116.1(6) . .
C18 C13 C10 121.8(5) . .
C14 C13 C10 122.1(5) . .
C15 C14 C13 120.6(6) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 122.2(6) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C17 C16 C15 117.7(6) . .
C17 C16 C19 121.3(6) . .
C15 C16 C19 121.0(6) . .
C16 C17 C18 121.2(6) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C13 C18 C17 122.0(6) . .
C13 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C16 C19 N2 110.8(4) . .
C16 C19 H19A 109.5 . .
N2 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
N2 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
N2 C20 C21 121.1(4) . .
N2 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
O11 C21 C20 119.7(4) . .
O11 C21 C22 123.2(4) . .
C20 C21 C22 117.1(4) . .
C23 C22 C21 119.4(5) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C24 C23 C22 121.4(5) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
N2 C24 C23 119.1(5) . .
N2 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
O2 C25 O1 116.7(8) . .
O2 C25 C26 121.1(9) . .
O1 C25 C26 121.7(8) . .
O2 C25 Zn1 58.5(5) . 2_655
O1 C25 Zn1 58.2(5) . 2_655
C26 C25 Zn1 172.0(6) . 2_655
C27 C26 C32 120.0(5) . .
C27 C26 C25 123.2(7) . .
C32 C26 C25 116.8(7) . .
C26 C27 C28 120.2(6) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 121.6(6) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C31 119.0(6) . .
C28 C29 C30 120.1(5) . .
C31 C29 C30 120.8(5) . .
O4 C30 O3 122.0(5) . .
O4 C30 C29 120.4(5) . .
O3 C30 C29 117.5(5) . .
C29 C31 C32 120.4(6) . .
C29 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C26 118.9(5) . .
C31 C32 H32 120.6 . .
C26 C32 H32 120.6 . .
O8 C33 O7 125.6(4) . .
O8 C33 C35 118.2(4) . .
O7 C33 C35 116.2(3) . .
C39 C34 C35 119.6(4) . .
C39 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 119.1(4) . .
C36 C35 C33 120.9(3) . .
C34 C35 C33 120.0(4) . .
C37 C36 C35 120.6(4) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 120.2(4) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 119.8(4) . .
C39 C38 C40 121.0(3) . .
C37 C38 C40 119.3(4) . .
C38 C39 C34 120.6(4) . .
C38 C39 H39 119.7 . .
C34 C39 H39 119.7 . .
O5 C40 O6 124.7(4) . .
O5 C40 C38 117.5(3) . .
O6 C40 C38 117.8(4) . .
O10 C41 O9 121.2(4) . .
O10 C41 C42 118.1(5) . .
O9 C41 C42 120.7(5) . .
O10 C41 Zn2 48.2(2) . .
O9 C41 Zn2 73.4(3) . .
C42 C41 Zn2 165.7(4) . .
C44 C42 C43 120.3(4) . .
C44 C42 C41 119.9(5) . .
C43 C42 C41 119.7(5) . .
C42 C43 C44 119.3(5) . 3_457
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 3_457 .
C42 C44 C43 120.3(5) . 3_457
C42 C44 H44 119.8 . .
C43 C44 H44 119.8 3_457 .
C1 N1 C5 116.5(7) . .
C1 N1 Zn1 126.3(6) . .
C5 N1 Zn1 116.6(4) . .
C24 N2 C20 121.8(5) . .
C24 N2 C19 119.7(5) . .
C20 N2 C19 118.5(5) . .
C25 O1 Zn1 92.4(6) . 2_655
C25 O2 Zn1 92.6(6) . 2_655
C30 O3 Zn1 121.2(4) . 3_656
C30 O4 Zn1 132.9(4) . .
C40 O5 Zn3 143.5(3) . .
C40 O6 Zn2 122.4(3) . .
C33 O7 Zn2 125.4(3) . 2_547
C33 O8 Zn3 138.3(3) . 2_547
C41 O10 Zn2 103.6(3) . .
C21 O11 Zn2 125.4(2) . .
C21 O11 Zn3 125.8(2) . .
Zn2 O11 Zn3 104.67(12) . .
C4 O12 C6 114.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.983(4) .
Zn1 O3 1.987(5) 3_656
Zn1 N1 2.016(6) .
Zn1 O1 2.091(7) 2_645
Zn1 O2 2.096(7) 2_645
Zn1 C25 2.457(8) 2_645
Zn2 O6 1.942(3) .
Zn2 O11 1.961(3) .
Zn2 O10 1.963(3) .
Zn2 O7 1.976(3) 2_557
Zn2 C41 2.561(5) .
Zn3 O5 2.035(3) .
Zn3 O5 2.035(3) 3_557
Zn3 O8 2.066(3) 4
Zn3 O8 2.066(3) 2_557
Zn3 O11 2.159(3) 3_557
Zn3 O11 2.159(3) .
C1 N1 1.240(8) .
C1 C2 1.368(10) .
C1 H1 0.9300 .
C2 C3 1.351(11) .
C2 H2 0.9300 .
C3 C4 1.527(11) .
C3 H3 0.9300 .
C4 O12 1.209(9) .
C4 C5 1.330(8) .
C5 N1 1.457(8) .
C5 H5 0.9300 .
C6 O12 1.500(7) .
C6 C7 1.529(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.343(8) .
C7 C8 1.353(8) .
C8 C9 1.403(9) .
C8 H8 0.9300 .
C9 C10 1.367(8) .
C9 H9 0.9300 .
C10 C11 1.399(8) .
C10 C13 1.483(8) .
C11 C12 1.372(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.374(8) .
C13 C14 1.400(8) .
C14 C15 1.385(10) .
C14 H14 0.9300 .
C15 C16 1.365(10) .
C15 H15 0.9300 .
C16 C17 1.352(8) .
C16 C19 1.512(9) .
C17 C18 1.396(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 N2 1.519(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N2 1.357(6) .
C20 C21 1.388(6) .
C20 H20 0.9300 .
C21 O11 1.311(5) .
C21 C22 1.397(6) .
C22 C23 1.386(7) .
C22 H22 0.9300 .
C23 C24 1.353(8) .
C23 H23 0.9300 .
C24 N2 1.337(7) .
C24 H24 0.9300 .
C25 O2 1.189(9) .
C25 O1 1.207(10) .
C25 C26 1.513(9) .
C25 Zn1 2.457(8) 2_655
C26 C27 1.326(8) .
C26 C32 1.420(9) .
C27 C28 1.384(9) .
C27 H27 0.9300 .
C28 C29 1.366(8) .
C28 H28 0.9300 .
C29 C31 1.369(7) .
C29 C30 1.493(8) .
C30 O4 1.239(6) .
C30 O3 1.277(6) .
C31 C32 1.387(8) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O8 1.239(5) .
C33 O7 1.259(5) .
C33 C35 1.485(5) .
C34 C39 1.386(5) .
C34 C35 1.400(6) .
C34 H34 0.9300 .
C35 C36 1.391(6) .
C36 C37 1.375(6) .
C36 H36 0.9300 .
C37 C38 1.385(6) .
C37 H37 0.9300 .
C38 C39 1.379(5) .
C38 C40 1.482(5) .
C39 H39 0.9300 .
C40 O5 1.240(5) .
C40 O6 1.254(5) .
C41 O10 1.247(6) .
C41 O9 1.248(7) .
C41 C42 1.506(7) .
C42 C44 1.346(7) .
C42 C43 1.362(8) .
C43 C44 1.399(7) 3_457
C43 H43 0.9300 .
C44 C43 1.399(7) 3_457
C44 H44 0.9300 .
O1 Zn1 2.091(7) 2_655
O2 Zn1 2.096(7) 2_655
O3 Zn1 1.987(5) 3_656
O7 Zn2 1.976(3) 2_547
O8 Zn3 2.066(3) 2_547
O1W O1W' 1.20(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 2.1(12) . .
C1 C2 C3 C4 -5.5(11) . .
C2 C3 C4 O12 177.8(7) . .
C2 C3 C4 C5 4.4(10) . .
O12 C4 C5 N1 -172.2(7) . .
C3 C4 C5 N1 -0.4(9) . .
O12 C6 C7 C12 -55.2(7) . .
O12 C6 C7 C8 125.3(6) . .
C12 C7 C8 C9 -0.2(9) . .
C6 C7 C8 C9 179.3(6) . .
C7 C8 C9 C10 0.7(10) . .
C8 C9 C10 C11 -1.0(9) . .
C8 C9 C10 C13 -178.8(6) . .
C9 C10 C11 C12 0.9(9) . .
C13 C10 C11 C12 178.8(6) . .
C8 C7 C12 C11 0.1(10) . .
C6 C7 C12 C11 -179.4(6) . .
C10 C11 C12 C7 -0.5(10) . .
C9 C10 C13 C18 -168.5(6) . .
C11 C10 C13 C18 13.8(8) . .
C9 C10 C13 C14 12.6(9) . .
C11 C10 C13 C14 -165.1(6) . .
C18 C13 C14 C15 1.6(10) . .
C10 C13 C14 C15 -179.5(6) . .
C13 C14 C15 C16 -2.4(11) . .
C14 C15 C16 C17 0.6(10) . .
C14 C15 C16 C19 -178.5(6) . .
C15 C16 C17 C18 1.9(10) . .
C19 C16 C17 C18 -179.1(6) . .
C14 C13 C18 C17 0.8(10) . .
C10 C13 C18 C17 -178.2(6) . .
C16 C17 C18 C13 -2.6(12) . .
C17 C16 C19 N2 -93.0(7) . .
C15 C16 C19 N2 85.9(7) . .
N2 C20 C21 O11 -179.1(4) . .
N2 C20 C21 C22 -0.5(6) . .
O11 C21 C22 C23 178.9(4) . .
C20 C21 C22 C23 0.3(6) . .
C21 C22 C23 C24 -1.5(8) . .
C22 C23 C24 N2 2.8(9) . .
O2 C25 C26 C27 177.9(9) . .
O1 C25 C26 C27 6.0(13) . .
O2 C25 C26 C32 0.0(12) . .
O1 C25 C26 C32 -171.8(8) . .
C32 C26 C27 C28 3.5(11) . .
C25 C26 C27 C28 -174.3(7) . .
C26 C27 C28 C29 -1.2(12) . .
C27 C28 C29 C31 -1.2(11) . .
C27 C28 C29 C30 -177.8(7) . .
C28 C29 C30 O4 154.1(6) . .
C31 C29 C30 O4 -22.5(8) . .
C28 C29 C30 O3 -23.9(9) . .
C31 C29 C30 O3 159.6(6) . .
C28 C29 C31 C32 1.2(9) . .
C30 C29 C31 C32 177.8(6) . .
C29 C31 C32 C26 1.0(9) . .
C27 C26 C32 C31 -3.4(10) . .
C25 C26 C32 C31 174.5(6) . .
C39 C34 C35 C36 -2.8(7) . .
C39 C34 C35 C33 177.6(4) . .
O8 C33 C35 C36 -172.9(4) . .
O7 C33 C35 C36 6.6(6) . .
O8 C33 C35 C34 6.7(6) . .
O7 C33 C35 C34 -173.8(4) . .
C34 C35 C36 C37 1.8(7) . .
C33 C35 C36 C37 -178.6(4) . .
C35 C36 C37 C38 1.5(7) . .
C36 C37 C38 C39 -3.7(7) . .
C36 C37 C38 C40 176.5(4) . .
C37 C38 C39 C34 2.7(7) . .
C40 C38 C39 C34 -177.5(4) . .
C35 C34 C39 C38 0.6(7) . .
C39 C38 C40 O5 179.0(4) . .
C37 C38 C40 O5 -1.2(6) . .
C39 C38 C40 O6 -0.2(6) . .
C37 C38 C40 O6 179.6(4) . .
O6 Zn2 C41 O10 115.8(4) . .
O11 Zn2 C41 O10 -125.9(4) . .
O7 Zn2 C41 O10 -4.6(4) 2_557 .
O6 Zn2 C41 O9 -71.6(4) . .
O11 Zn2 C41 O9 46.8(4) . .
O10 Zn2 C41 O9 172.6(6) . .
O7 Zn2 C41 O9 168.0(3) 2_557 .
O6 Zn2 C41 C42 97.9(15) . .
O11 Zn2 C41 C42 -143.7(15) . .
O10 Zn2 C41 C42 -17.9(13) . .
O7 Zn2 C41 C42 -22.5(16) 2_557 .
O10 C41 C42 C44 169.2(6) . .
O9 C41 C42 C44 -7.5(8) . .
Zn2 C41 C42 C44 -175.8(13) . .
O10 C41 C42 C43 -11.2(8) . .
O9 C41 C42 C43 172.1(6) . .
Zn2 C41 C42 C43 3.8(18) . .
C44 C42 C43 C44 -1.3(11) . 3_457
C41 C42 C43 C44 179.1(6) . 3_457
C43 C42 C44 C43 1.3(11) . 3_457
C41 C42 C44 C43 -179.1(6) . 3_457
C2 C1 N1 C5 2.3(10) . .
C2 C1 N1 Zn1 -167.9(6) . .
C4 C5 N1 C1 -3.0(9) . .
C4 C5 N1 Zn1 168.2(5) . .
O4 Zn1 N1 C1 116.5(6) . .
O3 Zn1 N1 C1 -135.9(6) 3_656 .
O1 Zn1 N1 C1 1.8(7) 2_645 .
O2 Zn1 N1 C1 -35.8(8) 2_645 .
C25 Zn1 N1 C1 -12.3(7) 2_645 .
O4 Zn1 N1 C5 -53.7(4) . .
O3 Zn1 N1 C5 53.9(4) 3_656 .
O1 Zn1 N1 C5 -168.4(4) 2_645 .
O2 Zn1 N1 C5 154.0(5) 2_645 .
C25 Zn1 N1 C5 177.5(4) 2_645 .
C23 C24 N2 C20 -2.9(8) . .
C23 C24 N2 C19 179.1(5) . .
C21 C20 N2 C24 1.8(7) . .
C21 C20 N2 C19 179.8(4) . .
C16 C19 N2 C24 92.3(6) . .
C16 C19 N2 C20 -85.7(6) . .
O2 C25 O1 Zn1 -1.6(10) . 2_655
C26 C25 O1 Zn1 170.6(7) . 2_655
O1 C25 O2 Zn1 1.6(10) . 2_655
C26 C25 O2 Zn1 -170.6(7) . 2_655
O4 C30 O3 Zn1 -52.6(8) . 3_656
C29 C30 O3 Zn1 125.3(5) . 3_656
O3 C30 O4 Zn1 123.6(6) . .
C29 C30 O4 Zn1 -54.2(8) . .
O3 Zn1 O4 C30 -90.3(6) 3_656 .
N1 Zn1 O4 C30 13.7(6) . .
O1 Zn1 O4 C30 117.7(6) 2_645 .
O2 Zn1 O4 C30 178.1(6) 2_645 .
C25 Zn1 O4 C30 149.0(6) 2_645 .
O6 C40 O5 Zn3 2.4(8) . .
C38 C40 O5 Zn3 -176.7(4) . .
O8 Zn3 O5 C40 -113.1(5) 4 .
O8 Zn3 O5 C40 66.9(5) 2_557 .
O11 Zn3 O5 C40 154.5(5) 3_557 .
O11 Zn3 O5 C40 -25.5(5) . .
O5 C40 O6 Zn2 -3.9(6) . .
C38 C40 O6 Zn2 175.2(3) . .
O11 Zn2 O6 C40 33.4(4) . .
O10 Zn2 O6 C40 -178.5(3) . .
O7 Zn2 O6 C40 -75.6(3) 2_557 .
C41 Zn2 O6 C40 153.2(3) . .
O8 C33 O7 Zn2 7.2(7) . 2_547
C35 C33 O7 Zn2 -172.3(3) . 2_547
O7 C33 O8 Zn3 2.6(8) . 2_547
C35 C33 O8 Zn3 -177.9(3) . 2_547
O9 C41 O10 Zn2 -8.2(6) . .
C42 C41 O10 Zn2 175.1(4) . .
O6 Zn2 O10 C41 -74.4(4) . .
O11 Zn2 O10 C41 67.8(4) . .
O7 Zn2 O10 C41 176.1(4) 2_557 .
C20 C21 O11 Zn2 -146.3(3) . .
C22 C21 O11 Zn2 35.2(5) . .
C20 C21 O11 Zn3 60.0(5) . .
C22 C21 O11 Zn3 -118.5(4) . .
O6 Zn2 O11 C21 149.6(3) . .
O10 Zn2 O11 C21 5.3(4) . .
O7 Zn2 O11 C21 -99.3(3) 2_557 .
C41 Zn2 O11 C21 33.4(3) . .
O6 Zn2 O11 Zn3 -52.23(15) . .
O10 Zn2 O11 Zn3 163.50(14) . .
O7 Zn2 O11 Zn3 58.93(15) 2_557 .
C41 Zn2 O11 Zn3 -168.44(14) . .
O5 Zn3 O11 C21 -159.4(3) . .
O5 Zn3 O11 C21 20.6(3) 3_557 .
O8 Zn3 O11 C21 -70.1(3) 4 .
O8 Zn3 O11 C21 109.9(3) 2_557 .
O5 Zn3 O11 Zn2 42.47(15) . .
O5 Zn3 O11 Zn2 -137.53(15) 3_557 .
O8 Zn3 O11 Zn2 131.83(14) 4 .
O8 Zn3 O11 Zn2 -48.17(14) 2_557 .
C5 C4 O12 C6 -20.8(11) . .
C3 C4 O12 C6 167.5(5) . .
C7 C6 O12 C4 -74.3(7) . .
